2-[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase编号: 462270
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(nc(on1)CN(CC(c1ccccc1)O)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C21H25N3O5/c1-24(12-16(25)14-8-6-5-7-9-14)13-18-22-21(23-29-18)15-10-11-17(26-2)20(28-4)19(15)27-3/h5-11,16,25H,12-13H2,1-4H3
• InChIKey: XDUFXOQXCGPXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0437967
• LogD (pH = 7.4): 2.538806
• Log P: 2.7536967
• 摩尔折射率: 119.9196 cm^3
• 极化性: 42.385906 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.8
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 6